5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H12ClN3O2S — CID 135845266

IUPAC5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2c(Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C10H12ClN3O2S/c1-6(2)12-10-13-9-7(11)4-3-5-8(9)17(15,16)14-10/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyAQJQASRRVOSRRY-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.81
Rot. Bonds1

About 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845266) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845266
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2c(Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C10H12ClN3O2S/c1-6(2)12-10-13-9-7(11)4-3-5-8(9)17(15,16)14-10/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyAQJQASRRVOSRRY-UHFFFAOYSA-N
XLogP1.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845266) is 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)/N=C1\Nc2c(Cl)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is AQJQASRRVOSRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-6(2)12-10-13-9-7(11)4-3-5-8(9)17(15,16)14-10/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 273.75 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).